7-oxo-N,N-bis(prop-2-en-1-yl)-2-propanamido-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

• ChemBase编号: 510762
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c12c(nc(s1)NC(=O)CC)CC(C(=O)N(CC=C)CC=C)CC2=O
• Canonical SMILES: CCC(=O)Nc1nc2c(s1)C(=O)CC(C2)C(=O)N(CC=C)CC=C
• InChI: InChI=1S/C17H21N3O3S/c1-4-7-20(8-5-2)16(23)11-9-12-15(13(21)10-11)24-17(18-12)19-14(22)6-3/h4-5,11H,1-2,6-10H2,3H3,(H,18,19,22)
• InChIKey: BKEJBBNBOOAQLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-oxo-N,N-bis(prop-2-en-1-yl)-2-propanamido-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide
• IUPAC传统名: 7-oxo-N,N-bis(prop-2-en-1-yl)-2-propanamido-5,6-dihydro-4H-1,3-benzothiazole-5-carboxamide
• 别名: N,N-diallyl-7-oxo-2-(propionylamino)-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.67613
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8944196
• LogD (pH = 7.4): 1.8942041
• Log P: 1.8944228
• 摩尔折射率: 94.0395 cm^3
• 极化性: 35.211525 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.01
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 6